Queries regarding CustomNonbondedForce
Posted: Thu Jul 27, 2023 6:30 am
Hello,
I want to perform CustomNonbondedForce calculations for an aqueous solution of salt. I want to apply customization only on the ions of the salt and not on the water molecules. So during my calculation, I defined a CustomNonbondedForce and gave parameters for the ions (parameters in the NonbondedForce section for the ions were kept 0) and I kept the parameters of O and H atoms of water molecule in the NonBondedForce section only. But I got the below mentioned error:
"ValueError: CustomNonbondedForce: No parameters defined for atom type tip3p-O"
If I put O and H parameters in the CustomNonbondedForce section then everything is working fine.
I want to ask is there any way in OpenMM that can let me to use CustomNonbondedForce on some components of my system and I can use the normal NonbondedForce on the other components?
Regards,
Robin Singh
I want to perform CustomNonbondedForce calculations for an aqueous solution of salt. I want to apply customization only on the ions of the salt and not on the water molecules. So during my calculation, I defined a CustomNonbondedForce and gave parameters for the ions (parameters in the NonbondedForce section for the ions were kept 0) and I kept the parameters of O and H atoms of water molecule in the NonBondedForce section only. But I got the below mentioned error:
"ValueError: CustomNonbondedForce: No parameters defined for atom type tip3p-O"
If I put O and H parameters in the CustomNonbondedForce section then everything is working fine.
I want to ask is there any way in OpenMM that can let me to use CustomNonbondedForce on some components of my system and I can use the normal NonbondedForce on the other components?
Regards,
Robin Singh